Mrv0541 02241201522D          

 14 14  0  0  0  0            999 V2000
   13.3910   -3.2056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -2.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -6.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2160   -3.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660   -3.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -5.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9621   -6.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1055   -4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -5.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1055   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9621   -5.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  3 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011725

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
YCPXWRQRBFJBPZ-UHFFFAOYSA-N

> <FORMULA>
C7H6O6S

> <MOLECULAR_WEIGHT>
218.184

> <EXACT_MASS>
217.988508614

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.41316552475454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-sulfobenzoic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
1.158170119

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.618552171062958

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8072508635054465

> <JCHEM_PKA_STRONGEST_BASIC>
-6.436506391897336

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
45.9176

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfosalicylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011725

> <GENERIC_NAME>
5-Sulfosalicylic acid

$$$$